3-fluorophenol;1-[(2R)-2-[4-(oxan-4-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]ethanone

C23H34FN3O4 — CID 143899445

IUPAC3-fluorophenol;1-[(2R)-2-[4-(oxan-4-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H]1C(=O)N1CCCN(C2CCOCC2)CC1.Oc1cccc(F)c1
InChIInChI=1S/C17H29N3O3.C6H5FO/c1-14(21)20-9-2-4-16(20)17(22)19-8-3-7-18(10-11-19)15-5-12-23-13-6-15;7-5-2-1-3-6(8)4-5/h15-16H,2-13H2,1H3;1-4,8H/t16-;/m1./s1
InChIKeyBXBIPKVCAGMZIL-PKLMIRHRSA-N
MW435.54 g/mol
LogP2.24
Rot. Bonds2

About 3-fluorophenol;1-[(2R)-2-[4-(oxan-4-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]ethanone

3-fluorophenol;1-[(2R)-2-[4-(oxan-4-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]ethanone (PubChem CID 143899445) has the molecular formula C23H34FN3O4 and a molecular weight of 435.54 g/mol. Its IUPAC name is 3-fluorophenol;1-[(2R)-2-[4-(oxan-4-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name3-fluorophenol;1-[(2R)-2-[4-(oxan-4-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]ethanone
PubChem CID143899445
Molecular FormulaC23H34FN3O4
Molecular Weight435.54 g/mol
Exact Mass435.25
IUPAC Name3-fluorophenol;1-[(2R)-2-[4-(oxan-4-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H]1C(=O)N1CCCN(C2CCOCC2)CC1.Oc1cccc(F)c1
InChIInChI=1S/C17H29N3O3.C6H5FO/c1-14(21)20-9-2-4-16(20)17(22)19-8-3-7-18(10-11-19)15-5-12-23-13-6-15;7-5-2-1-3-6(8)4-5/h15-16H,2-13H2,1H3;1-4,8H/t16-;/m1./s1
InChIKeyBXBIPKVCAGMZIL-PKLMIRHRSA-N
XLogP2.24
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;3-fluorophenol
CID 143899415
4-chloro-3-methylphenol;1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 143899498
1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;1H-pyridin-4-one
CID 143899398
[(2S)-1-(3-fluorobenzoyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 110285997
1-[(2R)-2-[4-[(3-fluorophenyl)methylidene]piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 94518651
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanone;4-fluorophenol
CID 143899481
1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(oxan-4-yloxy)pyrrolidin-1-yl]ethanone
CID 69003646
tert-butyl (2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate;4-fluorobenzenethiol
CID 143899383
[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 143899480
(2S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidine-1-carboxylic acid
CID 69003648
(2S,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylic acid
CID 68999698
(2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidine-1-carboxylic acid
CID 68999474

Frequently Asked Questions

What is the IUPAC name of 3-fluorophenol;1-[(2R)-2-[4-(oxan-4-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 3-fluorophenol;1-[(2R)-2-[4-(oxan-4-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]ethanone (CID 143899445) is 3-fluorophenol;1-[(2R)-2-[4-(oxan-4-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 3-fluorophenol;1-[(2R)-2-[4-(oxan-4-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 3-fluorophenol;1-[(2R)-2-[4-(oxan-4-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC[C@@H]1C(=O)N1CCCN(C2CCOCC2)CC1.Oc1cccc(F)c1.
What is the InChIKey of 3-fluorophenol;1-[(2R)-2-[4-(oxan-4-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]ethanone?
The InChIKey is BXBIPKVCAGMZIL-PKLMIRHRSA-N. The full InChI is InChI=1S/C17H29N3O3.C6H5FO/c1-14(21)20-9-2-4-16(20)17(22)19-8-3-7-18(10-11-19)15-5-12-23-13-6-15;7-5-2-1-3-6(8)4-5/h15-16H,2-13H2,1H3;1-4,8H/t16-;/m1./s1.
What are the key properties of 3-fluorophenol;1-[(2R)-2-[4-(oxan-4-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]ethanone?
3-fluorophenol;1-[(2R)-2-[4-(oxan-4-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]ethanone has a molecular weight of 435.54 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluorophenol;1-[(2R)-2-[4-(oxan-4-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 143899445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).